About This PhD Project

Project Description

Dr Alberto Roldan (http://www.roldan-group.com) is looking for a PhD student to work on the research project ’An Heterogeneous Journey from Biomass to Chemicals: Modelling Insights’.

Lignin is an amorphous tri-dimensional biopolymer containing abundant energy and it is the second most important compound in biomass (15% - 20%) [1]. Generally, lignocellulosic biomass is directly converted into aromatics and bio-oils through a traditional method known as rapid pyrolysis [2,3]. The products from the pyrolytic process comprise high amounts of oxo-functionalized groups with limited applications [4]. However, the hydrodeoxygenation of these products upgrades their quality leading to value chemicals [5]. For this reason, the use of selective catalyst leading to a high conversion under mild conditions is required.

Research in the Roldan’s group employs multi-scale simulation techniques to design and optimise supported nanoparticles. These systems have shown to active to selectively convert biomass [7] while the computer modelling proved to reduce the time-to-market in technology development. Indeed, recent experimental techniques and computational models are certainly able to provide unprecedented detailed information of nanoparticles, unravelling their essential role in catalysis.

This project focuses on the structure-activity-stability relationship of metal particles from the groups X and XI supported on cerium oxide. Both, metals and support, are of prime importance in catalysis and, therefore, the research will benefit chemical industries. To evaluate this relationship we determine the reaction mechanisms and balance between kinetically and thermodynamically driven processes. We follow an experiment-modelling approach in close collaboration with the Cardiff Catalysis Institute and other national and international entities world-leading the field of catalysis and materials science.

A specific outline of the project is: • To model accurate simulation of catalysts, i.e. metallic surfaces and supported moieties. • To form alloys leading to homogeneous and core-shell structures. • To reveal the reaction mechanism taking place on the nanostructures. • To disclose the structure-activity-stability relationship between the particle, support and molecules. • To unravel the connections between reactants, intermediates and products via micro-kinetic analysis, e.g. Monte Carlo (MC) simulations.

The success of the project will also provide fundamental information regarding catalyst design and will guide synthetic routes, leading to well-defined nanoparticles with very specific properties and characteristics.

Due to the nature of the project, there will be a constant participation with experimental team in Cardiff University and Xiamen University. It also has synergies with major EPSRC programs on the use of heterogeneous catalysts. This project is suitable for a student who is interested in computational catalysis but does want to keep a strong interaction with the experiments. Potential for project engagement is in widening the modelling techniques employed designing well-defined catalysts, exploring high throughput techniques for predicting and measuring properties. This project is also relevant on national programs of major research funders which will facilitate the collaboration with consortiums and the dissemination of results.